4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride

C13H19ClN2O4 — CID 171208100

IUPAC4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride
SMILESCOc1cc([C@H](N)C2CCCC2)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C13H18N2O4.ClH/c1-19-11-7-9(6-10(13(11)16)15(17)18)12(14)8-4-2-3-5-8;/h6-8,12,16H,2-5,14H2,1H3;1H/t12-;/m1./s1
InChIKeyDMVIPWWPIMEVJB-UTONKHPSSA-N
MW302.76 g/mol
LogP2.92
Rot. Bonds4

About 4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride

4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride (PubChem CID 171208100) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is 4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride.

Molecular Properties

Compound Name4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride
PubChem CID171208100
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC Name4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride
SMILESCOc1cc([C@H](N)C2CCCC2)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C13H18N2O4.ClH/c1-19-11-7-9(6-10(13(11)16)15(17)18)12(14)8-4-2-3-5-8;/h6-8,12,16H,2-5,14H2,1H3;1H/t12-;/m1./s1
InChIKeyDMVIPWWPIMEVJB-UTONKHPSSA-N
XLogP2.92
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(R)-amino(oxan-4-yl)methyl]-2-methoxy-6-nitrophenol
CID 171249099
5-[(R)-amino(cyclopentyl)methyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171200370
4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol
CID 171227667
(R)-cyclohexyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride
CID 171213468
4-[(1S)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171227655
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
4-[(1R)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171208075
4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208094
(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride
CID 171233083
(R)-cyclopentyl-(3,4,5-trimethoxyphenyl)methanamine;hydrochloride
CID 171199622
(S)-cyclopentyl-(3,4,5-trimethoxyphenyl)methanamine;hydrochloride
CID 171219149
4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
CID 116987611

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride?
The IUPAC name of 4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride (CID 171208100) is 4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride.
What is the SMILES notation for 4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride?
The canonical SMILES for 4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride is COc1cc([C@H](N)C2CCCC2)cc([N+](=O)[O-])c1O.Cl.
What is the InChIKey of 4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride?
The InChIKey is DMVIPWWPIMEVJB-UTONKHPSSA-N. The full InChI is InChI=1S/C13H18N2O4.ClH/c1-19-11-7-9(6-10(13(11)16)15(17)18)12(14)8-4-2-3-5-8;/h6-8,12,16H,2-5,14H2,1H3;1H/t12-;/m1./s1.
What are the key properties of 4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride?
4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride has a molecular weight of 302.76 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride is sourced from PubChem (CID 171208100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).